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Sm4AlCd3

Alexandria ALEX

Alex-ID: agm015730656 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm4AlCd3
Alex-ID
agm015730656
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
216.82
ų
Cell a
8.5324
Å
Cell b
8.5324
Å
Cell c
8.5324
Å
α angle
143.66
°
β angle
143.66
°
γ angle
52.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4AlCd3
Sm
4.00 · 50.0%
Al
1.00 · 12.5%
Cd
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-0.3246
eV/atom
Corrected total energy
-28.0074
eV
Raw total energy
-28.0074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7374
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

SmAl SmCd

Computed at

2025-03-24 14:10:19

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm015730656).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm015730656
data_agm015730656
_cell_length_a     8.53244
_cell_length_b     8.53244
_cell_length_c     8.53244
_cell_angle_alpha  143.66375
_cell_angle_beta   143.66375
_cell_angle_gamma  52.33040
_cell_volume       216.81904
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sm1 Sm 0.37915 0.87915 0.50000 1.00000
  Sm2 Sm 0.62085 0.12085 0.50000 1.00000
  Sm3 Sm 0.12085 0.62085 0.50000 1.00000
  Sm4 Sm 0.87915 0.37915 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.25010 0.25010 0.00000 1.00000
  Cd3 Cd 0.74990 0.74990 0.00000 1.00000
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